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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-Ethoxy-1-naphthoyl Chloride
- Molecular formula: C13H11ClO2
- Molecular weight: 234.681 g/mol
- Smiles notation: O=C(c1c2c(cccc2)ccc1OCC)Cl
- InChl: 1S/C13H11ClO2/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
223.4 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 2.3490 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(c(c(c(ccc1)cc2)c1)c2OCC)CL

CHEM : 1-Naphthalenecarbonyl chloride, 2-ethoxy-

MOL FOR: C13 H11 CL1 O2

MOL WT : 234.68

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 7.736

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.6328

Fragment Correction(s):

1 Ether, aromatic (-C-O-C-) ........... : -0.6791

1 Misc (C=O) Group (aliphatic attach).... : -1.6047

Corrected Log Koc .................................. : 2.3490

Estimated Koc: 223.4 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 2-Ethoxy-1-naphthoyl Chloride was estimated to be 223.4 L/kg (log Koc=2.349) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Ethoxy-1-naphthoyl Chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Executive summary:

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Ethoxy-1-naphthoyl Chloride (CAS No. 55150 -29 -3). The soil adsorption coefficient i.e Koc value of 2-Ethoxy-1-naphthoyl Chloride was estimated to be 223.4 L/kg (log Koc=2.349)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Ethoxy-1-naphthoyl Chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Description of key information

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Ethoxy-1-naphthoyl Chloride (CAS No. 55150 -29 -3). The soil adsorption coefficient i.e Koc value of 2-Ethoxy-1-naphthoyl Chloride was estimated to be 223.4 L/kg (log Koc=2.349)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Ethoxy-1-naphthoyl Chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
223.4

Additional information

Various predicted data for the target compound 2-Ethoxy-1-naphthoyl Chloride(CAS No. 55150-29-3) were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Ethoxy-1-naphthoyl Chloride (CAS No. 55150 -29 -3). The soil adsorption coefficient i.e Koc value of 2-Ethoxy-1-naphthoyl Chloride was estimated to be 223.4 L/kg (log Koc=2.349)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Ethoxy-1-naphthoyl Chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 2-Ethoxy-1-naphthoyl Chloride (CAS no. 55150 -29 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 2459 (log Koc = 3.4 ± 1.0) at pH range 1-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-Ethoxy-1-naphthoyl Chloride has a moderate sorption to soil and therefore have slow migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 2-Ethoxy-1-naphthoyl Chloride (CAS no. 55150 -29 -3) was estimated. The adsorption coefficient (Koc) value of substance 2-Ethoxy-1-naphthoyl Chloride was estimated to be 2191.65 (Log Koc = 3.34) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 2-Ethoxy-1-naphthoyl Chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Additional soil adsorption coefficient i.e Koc value of test chemical2-Ethoxy-1-naphthoyl Chloride(CAS No. 55150-29-3)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 2-Ethoxy-1-naphthoyl Chloride was estimated to be 1820 (log Koc = 3.26) (at 25 deg C). This Koc value indicates that the substance 2-Ethoxy-1-naphthoyl Chloride has amoderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance 2-Ethoxy-1-naphthoyl Chloride was estimated to be 1600 L/kg (log Koc = 3.204).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 2-Ethoxy-1-naphthoyl Chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for target chemical 2-Ethoxy-1-naphthoyl Chloride(from EPI suite, ACD labs,ChemSpider and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance 2-Ethoxy-1-naphthoyl Chloride ranges from 223.4–2459 indicating that the test chemical 2-Ethoxy-1-naphthoyl Chloride has a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.

[LogKoc: 2.349]